2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

C14H11F5N2O4S — CID 123788160

IUPAC2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESCn1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)cn1
InChIInChI=1S/C14H11F5N2O4S/c1-21-6-7(5-20-21)25-9-2-3-10(26(23,24)14(17,18)19)11-8(9)4-13(15,16)12(11)22/h2-3,5-6,12,22H,4H2,1H3
InChIKeyRQQPRRWDTRLAJL-UHFFFAOYSA-N
MW398.31 g/mol
LogP2.73
Rot. Bonds3

About 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 123788160) has the molecular formula C14H11F5N2O4S and a molecular weight of 398.31 g/mol. Its IUPAC name is 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID123788160
Molecular FormulaC14H11F5N2O4S
Molecular Weight398.31 g/mol
Exact Mass398.04
IUPAC Name2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESCn1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)cn1
InChIInChI=1S/C14H11F5N2O4S/c1-21-6-7(5-20-21)25-9-2-3-10(26(23,24)14(17,18)19)11-8(9)4-13(15,16)12(11)22/h2-3,5-6,12,22H,4H2,1H3
InChIKeyRQQPRRWDTRLAJL-UHFFFAOYSA-N
XLogP2.73
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 123788160) is 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is Cn1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)cn1.
What is the InChIKey of 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is RQQPRRWDTRLAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N2O4S/c1-21-6-7(5-20-21)25-9-2-3-10(26(23,24)14(17,18)19)11-8(9)4-13(15,16)12(11)22/h2-3,5-6,12,22H,4H2,1H3.
What are the key properties of 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 398.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 123788160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).